(4,4-dimethoxy-3-methylbut-2-enyl) acetate

C9H16O4 — CID 3018522

IUPAC(4,4-dimethoxy-3-methylbut-2-enyl) acetate
SMILESCOC(OC)C(C)=CCOC(C)=O
InChIInChI=1S/C9H16O4/c1-7(9(11-3)12-4)5-6-13-8(2)10/h5,9H,6H2,1-4H3
InChIKeyOHFDXHXDNYMPBW-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.11
Rot. Bonds5

About (4,4-dimethoxy-3-methylbut-2-enyl) acetate

(4,4-dimethoxy-3-methylbut-2-enyl) acetate (PubChem CID 3018522) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is (4,4-dimethoxy-3-methylbut-2-enyl) acetate.

Molecular Properties

Compound Name(4,4-dimethoxy-3-methylbut-2-enyl) acetate
PubChem CID3018522
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name(4,4-dimethoxy-3-methylbut-2-enyl) acetate
SMILESCOC(OC)C(C)=CCOC(C)=O
InChIInChI=1S/C9H16O4/c1-7(9(11-3)12-4)5-6-13-8(2)10/h5,9H,6H2,1-4H3
InChIKeyOHFDXHXDNYMPBW-UHFFFAOYSA-N
XLogP1.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4,4-dimethoxy-3-methylbut-2-enyl) acetate?
The IUPAC name of (4,4-dimethoxy-3-methylbut-2-enyl) acetate (CID 3018522) is (4,4-dimethoxy-3-methylbut-2-enyl) acetate.
What is the SMILES notation for (4,4-dimethoxy-3-methylbut-2-enyl) acetate?
The canonical SMILES for (4,4-dimethoxy-3-methylbut-2-enyl) acetate is COC(OC)C(C)=CCOC(C)=O.
What is the InChIKey of (4,4-dimethoxy-3-methylbut-2-enyl) acetate?
The InChIKey is OHFDXHXDNYMPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-7(9(11-3)12-4)5-6-13-8(2)10/h5,9H,6H2,1-4H3.
What are the key properties of (4,4-dimethoxy-3-methylbut-2-enyl) acetate?
(4,4-dimethoxy-3-methylbut-2-enyl) acetate has a molecular weight of 188.22 g/mol, XLogP of 1.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethoxy-3-methylbut-2-enyl) acetate is sourced from PubChem (CID 3018522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).